Publications before 2004

• Adsorption energy and spin state of first row transition metals adsorbed on MgO(100); A. Markovits, J.C. Paniagua, N. López, C. Minot and F. Illas,; Phys. Rev. B (2003), 67(1-6), pp.  115417.
• Adsorption of small palladium clusters on the relaxeda-Al2O3(0001) surface; J.R.B. Gomes, Z. Lodziana and F. Illas; J. Phys. Chem. B (2003), 107, pp.  6411-6424.
• Electronic structure of a neutral oxygen vacancy in SrTiO3; D. Ricci, G. Bano, G. Pacchioni and F. Illas,; Phys. Rev. B (2003), 68(1-9), pp.  224105.
• Electronic structure properties of carbazole-like compounds: Implications for asphaltene aggregation; I. García-Cruz, J. M. Martínez-Magadán, P. Guadarrama, R. Salcedo and F. Illas; J. Phys. Chem. A (2003), 107, pp.  1597-1603.
• Ground and excited state properties of oxygen vacancy aggregates (M centers) in MgO bulk and surface; D. Domínguez-Ariza, C. Sousa, F. Illas, D. Ricci and G. Pacchioni; Phys. Rev. B (2003), 68(1-9), pp.  54101.
• On the evaluation of selected eigenpairs of large matrices based in function optimisation algorithms; J.M. Bofill and F. Illas; Mol. Phys. (2003), 101, pp.  45-51.
• Quantum Chemical Approach to Excited States in Material Science, Computational Material Science, NATO Series III: Computers and System Sciences, IOS Press ; de Graaf, C.; Sousa, C.; Illas, F.; (2003), 187, pp.  167-185.
• The role of dynamical polarization of the ligand to metal charge transfer excitations in the ab initio determination of effective exchange parameters; A. Gelle, M. Munzarova, M.B. Lepetit and F. Illas,; Phys. Rev. B (2003), 68(1-7), pp.  125103.
• The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO(100) surface; D. Dominguez-Ariza, F. Illas, T. Bredow, C. Di Valentin and G. Pacchioni; Mol. Phys. (2003), 101, pp.  241-247.
• Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles; S. Gonzalez, C. Sousa and F. Illas; Surf. Sci. (2003), 531, pp.  39-52.
• Unexpected role of Madelung potential in monoplanar high-Tc cuprate superconductors; F. Illas, D. Muñoz, C. de Graaf and I. de P.R. Moreira; Chem. Phys. Lett. (2003), 379, pp.  291-296.
• A quantum chemical model for electric field induced electron transfer at metal electrodes. Application to halide oxidation on Cu(100); D. Domínguez-Ariza, C. Sousa and F. Illas; J. Phys. Chem. B (2002), 106, pp.  12483-12490.
• Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface; L. Giordano, G. Pacchioni, F. Illas, and N. Rösch; Surf. Sci. (2002), 499, pp.  73-84.
• Bonding of NO to NiO(100) and NixMg1-xO(100) surfaces:a challenge for theory; C. Di Valentin, G. Pacchioni, T. Bredow, D. Dominguez-Ariza, F. Illas; J. Chem. Phys. (2002), 117, pp.  2299-2306.
• Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface; N. López, J. C. Paniagua and F. Illas; J. Chem. Phys. (2002), 117, pp.  9445-9451.
• Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site; I. de P.R. Moreira, N. Suaud, N. Guilhery, J.P. Malrieu, R. Caballol, J.M. Bofill and F. Illas,; Phys. Rev. B (2002), 66(1-14), pp.  134430.
• Effect of Fock exchange on the electronic structure and magnetic coupling in NiO; I. de P.R. Moreira, F. Illas and R.L. Martin,; Phys. Rev. B (2002), 65(1-14), pp.  155102.
• Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations; David Muñoz, Ibério de P.R. Moreira and Francesc Illas; Phys. Rev. B (2002), 65, pp.  224521.
• Optical spectroscopy of (C₂H₅NH₃)₂CdCl₄:Cu²⁺ under pressure: Study of Cu²⁺ local structure from theoretical calculations; Valiente, R.; Rodríguez, F.; Aramburu, J.A.; Moreno, M.; Barriuso, M.T.; Sousa, C.; de Graaf, C.; Int. J. Quantum Chem. (2002), 86, pp.  239-244.
• Structure and bonding of propyne on Cu(111) from density functional periodic and cluster models; A. Valcarcel, J.M. Ricart, A. Clotet, A. Markovits, C. Minot and F. Illas; J. Chem. Phys. (2002), 116, pp.  1165-1170.
• Surface model and exchange-correlation functional effects on the description of Pd/a-Al₂O₃(0001); J.R.B. Gomes, F. Illas, N. Cruz Hernández, J. F. Sanz, A. Wander, N. M. Harrison; J. Chem. Phys. (2002), 116(4), pp.  1684-1691.
• The interaction of Pd with a-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates; J.R.B. Gomes, F. Illas, N. Cruz Hernández, A. Márquez, J. F. Sanz; Phys. Rev. B (2002), 65(1-9), pp.  124414.
• The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations; C. de Graaf, I. de P. R. Moreira, F. Illas, O. Iglesias and A. Labarta,; Phys. Rev. B (2002), 66(1-11), pp.  14448.
• The rigorous characterization of MgO F centers as pseudoatoms; P. Mori-Sanchez, J.M. Recio, B. Silvi, C. Sousa, A.M. Pendas, V. Luaña and F. Illas; Phys. Rev. B (2002), 66(1-6), pp.  75103.
• Theoretical study of the catalytic activity of bimetallic RhCu surfaces and nanoparticles towards H2 dissociation; S. González , C. Sousa, M. Fernández-García, V. Bertin and F. Illas; J. Phys. Chem. B (2002), 106, pp.  7839-7845.
• Theoretical study of the structure of propene adsorbed on Pt(111); A. Valcárcel, J.M. Ricart, A. Clotet, A. Markovits, C. Minot and F. Illas; Surf. Sci. (2002), 519, pp.  250-258.
• A relationship between electronic structure effective parameters and Tc in monolayered cuprate superconductors; I. de P. R. Moreira, D. Muñoz, F. Illas, C. de Graaf and M. A. Garcia-Bach; Chem. Phys. Lett. (2001), 345, pp.  183-188.
• Adsorption of CO at Palladium Monolayers Deposited on Pt(111) electrodes. Combined Spectroelectrochemical and Theoretical study; Alfred Gil, Anna Clotet, Josep M. Ricart, Francesc Illas, Bernabé Álvarez, Antonio Rodes and Juan Miguel Feliu,; J. Phys. Chem. B (2001), 105, pp.  7263-7271.
• Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localised spin moments; H. Chevreau, I. de P.R. Moreira, B. Silvi, F. Illas; J. Phys. Chem. A (2001), 105, pp.  3570-3577.
• Density Functional Studies on the Adsorption and Decomposition of SO2 on Cu(100); J.A. Rodríguez, J.M. Ricart, A. Clotet and F. Illas; J. Chem. Phys. (2001), 115, pp.  454-465.
• Electronic structure and magnetic properties of Co4 and Ni4 clusters supported on the MgO(001) surface; L. Giordano, G. Pacchioni, A.M. Ferrari, F. Illas, N. Rösch; Surf. Sci. (2001), 473, pp.  213-226.
• Elementary steps of catalytic processes on metallic and bimetallic surfaces, Theoretical Aspects of Heterogeneous Catalysis, Progress in Theoretical Chemistry and Physics, Kluwer ; Illas, F.; Sousa, C.; Gomes, J.R.B.; Clotet, A.; Ricart, J.M.; (2001), 86, pp.  149-181.
• Excited states in metal oxides by configuration interaction and multireference perturbation theory, Kluwer Series on Theoretical Chemistry and Physics: Progr. Theor. Chem. & Phys.; Sousa, C.; de Graaf, C.; Illas, F.; Pacchioni, G.; (2001), 7, pp.  227-246.
• First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface; J.R.B. Gomes, J.A.N.F. Gomes and F. Illas; J. Mol. Catal. A (2001), 170, pp.  187-193.
• Multiconfigurational perturbation theory, an efficient tool to predict magnetic coupling parameters in biradicals, molecular complexes and ionic insulators; C. de Graaf, C. Sousa, I. de P.R. Moreira and F. Illas; J. Phys. Chem. A (2001), 105, pp.  11371-11378.
• On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations; C. Sousa and F. Illas; J. Chem. Phys. (2001), 115, pp.  1435-1439.
• Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations; Sousa, C.; de Graaf, C.; Pacchioni, G.; J. Chem. Phys. (2001), 114, pp.  6259-6264.
• Stability and optical properties of silver atoms in KCl; J.A., Aramburu, M.T. Barriuso, C. Sousa, C. de Graaf, M. Moreno and F. Illas; Radiation Effects and Defects in Solids (2001), 154, pp.  249-253.
• The adsorption of methyl nitrite on the Au(111) surface; J.R.B. Gomes, F. Illas,; Catal. Lett. (2001), 71, pp.  31.
• The adsorption of nitromethane on the Au(111) surface; J.R.B. Gomes and F. Illas; Int. J. Mol. Sci. (2001), 2, pp.  211-220.
• The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100); A. Markovits, M.K. Skalli, C. Minot, G. Pacchioni, N. López and F. Illas; J. Chem. Phys. (2001), 115, pp.  8172-8177.
• The Structural Relaxation of thea-Al2O3 (0001) ? An Investigation of Potential Errors; J.R.B. Gomes, I. de P.R. Moreira, P. Reinhardt, A. Wander, B. G. Searle, N.M. Harrison and F. Illas; Chem. Phys. Lett. (2001), 341, pp.  412-418.
• Theoretical study of the adsorption of urea related species on Pt(100) electrodes; M. García-Hernández, U. Birkenheuer, A. Hu, F. Illas and N. Rösch; Surf. Sci. (2001), 471, pp.  151.
• Theoretical study of the interaction of molecular hydrogen with PdCu(111) bimetallic surfaces; C. Sousa, V. Bertin and F. Illas; J. Phys. Chem. B (2001), 105, pp.  1817-1822.
• Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations; N. López, F. Illas and G. Pacchioni; J. Mol. Catal. A (2001), 170, pp.  175-186.
• A detailed analysis of the magnetic coupling in CuF2; P. Reinhardt, I. de P.R. Moreira, C. de Graaf, F. Illas and R. Dovesi; Chem. Phys. Lett. (2000), 319, pp.  625.
• A theoretical study of catalytic coupling of propyne on Cu{111}; A. Clotet, J.M. Ricart, F. Illas, G. Pacchioni and R.M. Lambert; J. Am. Chem. Soc. (2000), 122, pp.  7573.
• Ab initio calculations of 29Si solid state NMR of silane and silanol on silica; J. Casanovas, F. Illas and G. Pacchioni; Chem. Phys. Lett. (2000), 326, pp.  523.
• Ab initio study of the exchange coupling in oxalato-bridged Cu(II) dinuclear complexes; J. Cabrero, N. Ben amor, C. de Graaf, F. Illas and R. Caballol; J. Phys. Chem. A (2000), 104, pp.  9983-9989.
• Accurate and efficient determination of higher roots in diagonalisation of large matrices based in function restricted optimisation algorithms; J.M. Bofill, I. de P.R. Moreira, J.M. Anglada and F. Illas; J. Comput. Chem. (2000), 21, pp.  1375-13866.
• Accurate prediction of large antiferromagnetic interactions in High-Tc HgBa2Can-1CunO2n+2+d(n=2,3) superconductor parent compounds; D. Muñoz, I. de P. R. Moreira, and F. Illas; Phys. Rev. Lett. (2000), 84, pp.  1579.
• Core exciton energies of bulk MgO, Al2O3 and SiO2 from explicitly correlated ab initio cluster model calculations; , C. Sousa, C. de Graaf and F. Illas,; Phys. Rev. B (2000), 62, pp.  10013-10021.
• Electric field effects on the ionic-neutral curve crossing of alkali halide molecules; C. Sousa, D. Domínguez, C. de Graaf and F. Illas; J. Chem. Phys. (2000), 113, pp.  9940-9947.
• Electronic structure and magnetic interactions of the spin chain compounds Ca2CuO3 and Sr2CuO3; C. de Graaf and F. Illas., 63,; Phys. Rev. B (2000), , pp.  14404.
• H2 cracking at SiO2 Defect Centers; M. Vitiello, N. López, F. Illas and G. Pacchioni; J. Phys. Chem. A (2000), 104, pp.  4674-4684.
• Interaction of H2 with strained rings at the silica surface from ab initio calculations; N. López, M. Vitiello, F. Illas and G. Pacchioni; J. Non-Crystalline Solids (2000), 271, pp.  51-63.
• Large-Scale Matrix Diagonalization MethodsDirect Optimization of Taylor Expansion of Rayleigh-Ritz Quotient up to Third Order; J.M. Anglada, J.M. Bofill, I. de P.R. Moreira and F. Illas; Chem. Phys. Lett. (2000), 329, pp.  160.
• Magnetic coupling in biradicals, binuclear complexes and wide gap insulators: A survey of ab initio wave function and density functional theory approaches; F. Illas, I de P.R. Moreira, C. de Graaf and V. Barone; Theoret. Chem. Acc. (2000), 104(3-4), pp.  265-272.
• Mechanisms of proton formation from interaction of H2 with E' and oxygen vacancy centers in SiO2; N. López, M. Vitiello, F. Illas and G. Pacchioni; J. Phys. Chem. B (2000), 104, pp.  5471-5477.
• Molecular Quantum Chemical approach to the magnetic interactions in the linear chain compound Li2CuO2; C. de Graaf, I. de P.R. Moreira, F. Illas; Int. J. Mol. Sci. (2000), 1, pp.  28-38.
• Neutral atoms in ionic lattices: Excited states of KCl:Ag0; C. Sousa, C. de Graaf, F. Illas, M.T. Barriuso, J.A. Aramburu, M. Moreno; Phys. Rev. B (2000), 62, pp.  13366-1337.
• Neutral atoms in ionic lattices: stability and ground state properties of KCl:Ag0; J.A. Aramburu, M. Moreno, I. Cabria, M.T. Barriuso, C. Sousa, C. de Graaf and F. Illas; Phys. Rev. B (2000), 62, pp.  13356-13365.
• Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH- on Pt(111); M. García-Hernández, D. Curulla, A. Clotet and F. Illas; J. Chem. Phys. (2000), 113, pp.  364.
• The charge decomposition analysis of the chemisorption bond; M. García-Hernández, A. Beste, G. Frenking and F. Illas; Chem. Phys. Lett. (2000), 320, pp.  222.
• The extent of relaxation of thea-Al2O3(0001) surface and the reliability of empirical potentials; R. Baxter, P. Reinhardt, N. López and F. Illas; Surf. Sci. (2000), 445, pp.  448.
• The First Ferromagnetic Copper (II) Complex containing ferrocenecarboxylato bridging ligands; C. López, R. Costa, F. Illas, E. Molins and E. Espinosa; Inorg. Chem. (2000), 39, pp.  4560-4565.
• The structure of metal supported catalysts: Molecular dynamics simulations of Pd clusters growth on the MgO(100) surface; J. Oviedo, J. Fernández-Sanz, N. López and F. Illas; J. Phys. Chem. B (2000), 104, pp.  4342-4348.
• Theoretical study of CO2 activation on Pt(111) inducedcoadsorbed K atoms; J.M. Ricart, M.P. Habas, A. Clotet, D. Curulla and F. Illas; Surf. Sci. (2000), 460, pp.  170-181.
• 29Si solid state NMR of hydroxysl groups in silica from first principle calculations; J. Casanovas, F. Illas and G. Pacchioni; Material Science & Engineering B (1999), 68, pp.  16.
• Ab Initio Cluster Model Approach to the Chemisorption of NH3 on Pt(111); M. Garcìa-Hernández N. López, I. de P.R. Moreira, J. C. Paniagua and F. Illas; Surf. Sci. (1999), 430, pp.  18.
• Ab initio cluster model comparative study of atomic oxygen and sulphur chemisorption on Pt(111) surface. Relevance to heterogeneous catalysis; F. Illas, A. Clotet and J.M. Ricart; Catal. Today (1999), 50, pp.  613.
• Ab Initio Cluster Model Study of Electric Field Effects for Terminal and Bridge Bonded CO on Pt(100); D. Curulla, A. Clotet, J. M. Ricart and F. Illas; Electrochim. Acta (1999), 45, pp.  639.
• Ab Initio Cluster Model Study of the Chemisorption of CO on Low Index Platinum Surfaces; D. Curulla, A. Clotet, J. M. Ricart and F. Illas; J. Phys. Chem. B (1999), 103, pp.  5246.
• Ab Initio Study of Magnetic Interactions in the KCuF3 and K2CuF4 Low-Dimensional Systems; I. de P.R. Moreira and F. Illas; Phys. Rev. B (1999), 60, pp.  5179.
• Ab Initio Study of the Magnetic Interaction in the Spin-Ladder Compound SrCu2O3; C. de Graaf, I. de P.R. Moreira, F. Illas and R. L. Martin; Phys. Rev. B (1999), 60, pp.  3457.
• Ab Initio Study of the Optical Transitions of F-centers at Low-Coordinated Sites of the MgO Surface; C. Sousa, G. Pacchioni and F. Illas; Surf. Sci. (1999), 429, pp.  217.
• Ab Initio Systematic Determination of the t-J Effective Hamiltonian Parameters for Superconducting Cu Oxides; C. J. Calzado, J. F. Sanz, J.-P. Malrieu and F. Illas; Chem. Phys. Lett. (1999), 307, pp.  102.
• Ab initio theory of metal deposition on SiO2. I. Cun (n=1-5) clusters on non-bridging oxygen defects; N. Lopez, F. Illas and G. Pacchioni; J. Phys. Chem. (1999), 103, pp.  1712.
• Adhesion energy of Cu atoms on the MgO(001) surface; N. López, F. Illas, N. Rösch and G. Pacchioni; J. Chem. Phys. (1999), 110(10), pp.  4873.
• Adsorption of Cu, Pd and Cs Atoms on Regular and Defect Sites of the SiO2 surface defects; N. López, F. Illas and G. Pacchioni; J. Am. Chem. Soc. (1999), 121, pp.  813.
• Bonding and Coordination Modes of CO2 on Pd (111); M.P. Habas, F. Mele, M. Sodupe and F. Illas; Surf. Sci. (1999), 431, pp.  208.
• Cu Atoms and Clusters on Regular and Defect Sites of the SiO2 Surface. Electronic Structure and Properties from First Principle Calculations; G. Pacchioni, N. López and F.Illas; Faraday Transactions (1999), 114, pp.  209-222.
• Electronic effects in the activation of supported metal clusters: A DFT study of H2 dissociation on Cu/SiO2; N. Lopez, F. Illas and G. Pacchioni; J. Phys. Chem. B (1999), 103, pp.  8552.
• Ionization and excitation energies in CuCl and NiO within different embedding schemes; De Graaf, C.; Sousa, C.; Broer, R.; J. Mol. Struct. (THEOCHEM) (1999), 458, pp.  53-60.
• Local character of magnetic coupling in ionic solids; I. de P.R. Moreira, F. Illas, C.J. Calzado, J.F. Sanz, J.P. Malrieu, N. Ben Amor and D. Maynau; Phys. Rev. B (1999), 59, pp.  R6593.
• Magnetic coupling in the weak ferromagnet CuF2; P. Reinhardt, M.P. Habas, R. Dovesi, I. de P.R. Moreira and F. Illas; Phys. Rev. B (1999), 59, pp.  1016.
• Mechanisms Responsible for Chemical Shifts of Core-Level Binding Energies and their Relationship to Chemical Bonding; P.S. Bagus, F. Illas, G. Pacchioni and F. Parmigiani; J. Elect. Spec. & Rel. Phen. (1999), 100, pp.  215.
• Methoxy radical to formaldehide on clean and hydroxy radical covered copper (111) surfaces: A DFT study; J.R.B. Gomes, J.A.N.F Gomes and F. Illas; Surf. Sci. (1999), 443, pp.  165.
• Reply to the comment A.G. Borisov and A. Kazansky; P.S. Bagus, M. García-Hernández and F. Illas; Surf. Sci. (1999), 429, pp.  345.
• Similarities and Differences in the Hartree-Fock and Density Functional Description of the Chemisorption Bond; A. M. Márquez, N. López, M. García-Hernández and F. Illas; Surf. Sci. (1999), 442, pp.  463.
• Theoretical Study of Bonding of Carbon Trioxide and Carbonate on Pt(111): Relevance to the interpretation of in Situ vibrational spectroscopies; A. Markovits, M. García-Hernández, J.M. Ricart and F. Illas; J. Phys. Chem. (1999), 103, pp.  509.
• Theoretical Study of NH3 Chemisorption on Pt(111); F. Illas, N. López, M. García-Hernández and I. de P.R. Moreira; J. Mol. Struct. (THEOCHEM) (1999), 458, pp.  93.
• Through-bond and through-space effects in the magnetic properties of nitroxide biradicalsan integrated QM/MM approach including solvent effects; V. Barone, A. di Matteo, F. Mele, I. de P.R. Moreira and F. Illas; Chem. Phys. Lett. (1999), 302, pp.  240.
• A new analysis of image charge theory; M. Garcìa-Hernández, P.S. Bagus and F. Illas; Surf. Sci. (1998), 409, pp.  69.
• Ab initio modelling of metal-support interface: The interaction of Ni, Pd and Pt on MgO(100); N. Lopez and F. Illas; J. Phys. Chem. B (1998), 102(8), pp.  1430.
• Electric Field effects on the vibrational frequency and bonding mechanism of CO on Pt(111); F. Illas, F. Mele, D. Curulla, A. Clotet and J.M. Ricart; Electrochim. Acta (1998), 44, pp.  1213.
• Hybrid quantum-mechanical and molecular mechanics study of Cu atoms deposition on SiO2 surface deffects; N. López, G. Pacchioni, F. Maseras and F. Illas; Chem. Phys. Lett. (1998), 294, pp.  611.
• Interaction of CO and NO with PdCu(111) surfaces; F. Illas, N. López, J.M. Ricart, A. Clotet, J.C. Conesa and M. Fernández-García; J. Phys. Chem. (1998), 102, pp.  8017.
• Magnetic coupling in ionic solids studieddensity functional theory; F. Illas and R. Martin; J. Chem. Phys. (1998), 108, pp.  2519.
• Optical properties of surface and bulk F center in MgO from ab initio cluster model calculations; F. Illas and G. Pacchioni; J. Chem. Phys. (1998), 108, pp.  7835.
• Study of the heterometallic Bond Nature in PdCu(111) Surfaces; M. Fernández-García, J.C. Conesa, A. Clotet, J.M. Ricart, N. López and F. Illas; J. Phys. Chem. B (1998), 102, pp.  141.
• Theoretical Study of the interaction of alkali-metal atoms with CO2; F. Mele, N. Russo and F. Illas; Chem. Phys. Lett. (1998), 295, pp.  409.
• Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surface; J.M. Ricart, J. Torras, J. Rubio and F. Illas; Surf. Sci. (1997), 374, pp.  31.
• Ab initio study of the magnetic coupling in Na6Fe2S6; M. Mödl, A. Povill, J. Rubio and F. Illas; J. Phys. Chem. (1997), 101, pp.  1526.
• Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4; I. de P. R. Moreira and F. Illas; Phys. Rev. B (1997), 55, pp.  4129.
• Absence of collective effects in Heisenberg systems with localized magnetic moment; F. Illas, I.P.R. Moreira, C. de Graaf, O. Castell and J. Casanovas; Phys. Rev. B (1997), 56, pp.  5069.
• Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory; R.L. Martin and F. Illas; Phys. Rev. Lett. (1997), 79(8), pp.  1539.
• Bonding of atomic S to Pt(111) from ab initio explicitly correlated cluster model wavefunctions; F. Illas, J.M. Ricart and A. Clotet; J. Phys. Chem. (1997), 101, pp.  9732.
• Charge displacement analysis: A new general method to estimate atomic charges in molecules and clusters; P.S. Bagus, A. Clotet, D. Curulla, F. Illas and J.M. Ricart; J. Mol. Cat. (1997), 119, pp.  3.
• Charge transfer and relativistic effects in the low-lying electronic States of CuCl, CuBr and CuI; Sousa, C.; de Jong, W.A.; Broer, R.; Nieuwpoort, W.C.; Mol. Phys. (1997), 92, pp.  677-686.
• Effect of surface relaxation and rumpling on the vibrational spectrum of NO adsorbed on a Cu2O surface; M. Fernández-García, J.C. Conesa and F. Illas; J. Mol. Cat. (1997), 119, pp.  87.
• Effect of the Madelung potential in the structure and bonding of metal-oxide systems: Cu on MgO(100); N. López and F. Illas; J. Mol. Cat. (1997), 119, pp.  177.
• Electric field effects in heterogeneous catalysis; G. Pacchioni, J.R. Lomas and F. Illas; J. Mol. Cat. (1997), 119, pp.  263.
• Novel mechanisms for core level shifts in organic compounds; P. S. Bagus, F. Illas, J. Casanovas, J. M. Jiménez-Mateos; J. Elect. Spec. & Rel. Phen. (1997), 83, pp.  151.
• On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO; F. Illas, S.Zurita, A.M.Marquez and J.Rubio; Surf. Sci. (1997), 376, pp.  279.
• On the interpretation of X-Ray Photoelectron Spectra of S-containing pyrolised carbonaceous materials; J. Casanovas, J.M. Ricart, F. Illas and J.M. Jiménez-Mateos; Fuel (1997), 76, pp.  1347.
• On the magnetic coupling of NiO; C. de Graaf, F. Illas, R. Broer and W. C. Nieuwpoort; J. Chem. Phys. (1997), 106, pp.  3287.
• Remarks on the proper use of the broken symmetry approach to magnetic coupling; R. Caballol, O. Castell, F. Illas, J.P. Malrieu and I.P.R. Moreira; J. Phys. Chem. A (1997), 101(42), pp.  7860.
• The importance of 2s bonding contributions for the core level binding energies in organic compound; P.S. Bagus, F. Illas and J. Casanovas; Chem. Phys. Lett. (1997), 272, pp.  168.
• The Nature of Metal-Oxide Chemical Bond: Electronic Structure of PdMgO and PdOMg molecules; N. López and F. Illas; J. Chem. Phys. (1997), 107, pp.  7345.
• Theoretical characterization of the low-lying excited states of the CuCl molecule; Sousa, C.; de Jong, W.A.; Broer, R.; Nieuwpoort, W.C.; J. Chem. Phys. (1997), 106, pp.  7162-7169.
• Ab initio electronic structure of PtH+, PtH, Pt2 and Pt2H from a one-electron pseudopotential approach; S. Zurita, J. Rubio, F. Illas, and J. C. Barthelat; J. Chem. Phys. (1996), 104, pp.  8500.
• Consequences of chemical bonding on the adiabaticity of gas-surface reactions; F. Illas, J. Rubio, C. Sousa, A. Povill, S. Zurita, M. Fernández-García, J. M. Ricart, A. Clotet and J. Casanovas; J. Mol. Struct. (THEOCHEM) (1996), 371, pp.  257.
• Effect of the Madelung potential value and symmetry on the adsorption properties of adsorbate / oxide systems; M. Fernández-García, J. C. Conesa and F. Illas,; Surf. Sci. (1996), 349, pp.  207.
• Electronic effects in the d-d spectrum of NiO; A. Lorda, F. Illas, and P. S. Bagus; Chem. Phys. Lett. (1996), 256, pp.  377.
• Geometry, vibrational frequencies and bonding mechanism of NO adsorbed on Cu(111); F. Illas, J. M. Ricart and M. Fernández-García; J. Chem. Phys. (1996), 104, pp.  5647.
• Importance of Madelung potential in quantum chemical modeling of ionic surfaces; G.Pacchioni, A.M. Ferrari, A.M.Marquez and F. Illas; J. Comput. Chem. (1996), 18, pp.  617.
• Origin of magnetic coupling in La2CuO4; J. Casanovas, J. Rubio and F. Illas; Phys. Rev. B (1996), 53, pp.  945.
• Origin of the large N 1s Binding Energy in X-ray photoelectron Spectra of calcined carbonaceous materials; J.Casanovas, J.M.Ricart, J. Rubio, F.Illas and J.M. Jimenez Mateos; J. Am. Chem. Soc. (1996), 118, pp.  8071.
• Physical mechanisms responsible for core-level shifts of alkali metals adsorbed on Si(111); A. Clotet, J. M. Ricart, and F. Illas; Surf. Sci. (1996), 364, pp.  89.
• Quantum-chemical study of electrochemical promotion in catalysis; G. Pacchioni, F. Illas, S. Neophytides, and C. G. Vayenas; J. Phys. Chem. (1996), 100, pp.  16653.
• Role of surface heterogeneity in the chemical bond of MgO: Ionic character of regular and defect surface sites; C. Sousa, J.A. Mejias, G. Pacchioni and F. Illas; Chem. Phys. Lett. (1996), 249, pp.  123.
• Structure and Bonding in metal-oxide systems: The CuMgO and CuCaO molecular systems; N.López and F.Illas; J. Phys. Chem. (1996), 100, pp.  16275.
• The importance of correlation effects on the bonding of atomic oxygen on Pt(111); F. Illas, J. Rubio, J. M. Ricart, and G. Pacchioni; J. Chem. Phys. (1996), 105, pp.  7192.
• Active sites of Pt surfaces from ab initio cluster model molecular electrostatic potential maps; S. Zurita, J. Rubio and F. Illas; Electrochim. Acta (1995), 41, pp.  2275.
• Does the electronegativity scale apply to ionic crystals as to molecules ? A theoretical study on the bonding character in Molecular and crystalline Alkaline-Earth Oxides based on dipole moments; G. Pacchioni and F. Illas; Chem. Phys. (1995), 199, pp.  155.
• Nature of bonding of alkali metals to Si(111); A. Clotet, J. M. Ricart J. Rubio and F. Illas; Phys. Rev. B (1995), 51, pp.  1581.
• On modelling the interaction of CO on the MgO (100) surface; J.A. Mejias, A.M. Marquez, J. Fernandez Sanz, M. Fernandez Garcia, J.M. Ricart, C. Sousa and F. Illas; Surf. Sci. (1995), 327(1-2), pp.  59.
• Origin of the vibrational shift of CO chemisorbed on Pt (111); F.Illas, S.Zurita, J.Rubio and A.M. Marquez; Phys. Rev. B (1995), 52, pp.  12372.
• Performance of correlation functionals in ab initio chemisorption cluster model calculations: Alkali metals on Si (111); A. Clotet, J.M. Ricart, J.Rubio, F.Illas, E. San Fabián and F. Moscardó; Phys. Rev. B (1995), 52, pp.  11998.
• The ground and excited states of oxides, Electronic properties of solids using cluster methods, Klapan, T.A.; Mahanti, S.D. (eds.). Plenum Press; Bagus, P.S.; Illas, F.; Sousa, C.; Pacchioni, G.; (1995), , pp.  93-109.
• Theoretical evidence for the existence of excitons in MgO; C.Sousa, F.Illas, J.M.Ricart and P.S.Bagus; Chem. Phys. Lett. (1995), 239, pp.  263.
• Ab initio cluster model calculations on the chemisorption of CO2 and SO2 probe molecules on MgO and CaO(100) surfaces. A theoretical measure of oxide basicity; G. Pacchioni, J.M. Ricart and F. Illas; J. Am. Chem. Soc. (1994), 116, pp.  10152.
• An ab initio cluster model study of magnetic coupling in KNiF3; J. Casanovas and F. Illas; J. Chem. Phys. (1994), 100, pp.  8257.
• Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activationCu+ cations; M. Fernández-García, J. C. Conesa, P. S. Bagus, J. Rubio and F. Illas,,; J. Chem. Phys. (1994), 101, pp.  10134.
• Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces. A study of the nature of the interaction; J. M. Ricart, J. Torras, F. Illas and J. Rubio; Surf. Sci. (1994), 107, pp.  307.
• Character of the electronic ground state and of charge transfer excited states in ionic solids An ab initio cluster model approach; J. Casanovas, A. Lorda, C. Sousa and F. Illas; Int. J. Quantum Chem. (1994), 52, pp.  281.
• Cluster model description of the chemisorption bond. Effect of the cluster model electronic state; J.M. Ricart, J. Rubio, F. Illas and P.S. Bagus; Surf. Sci. (1994), 304, pp.  335.
• Electronic and geometrical structure of Pt3 and Pt4 An ab initio one electron proposal; J. Rubio, S. Zurita, J.C. Barthelat and F. Illas; Chem. Phys. Lett. (1994), 217, pp.  283.
• Excited states of MgO A cluster model study; P.S. Bagus, F. Illas and C. Sousa; J. Chem. Phys. (1994), 100, pp.  2943.
• Ground and excited states of KNiF3 An ab initio cluster model approach; J. Casanovas and F. Illas; Phys. Rev. B (1994), 50, pp.  3789.
• Ionic-covalent transition in titanium oxides; C. Sousa and F. Illas; Phys. Rev. B (1994), 50, pp.  13974.
• Pressure dependence of magnetic coupling in ionic solids from ab initio cluster model calculations; J. Casanovas and F. Illas; J. Chem. Phys. (1994), 101, pp.  7683.
• Shifts in Adsorbate Vibrational Frequencies due to Internal Electric Fields; P.S. Bagus and F. Illas; Chem. Phys. Lett. (1994), 224, pp.  576.
• The analysis of the chemisorption bond from uncorrelated and correlated cluster model wavefunctions; J. M. Ricart, A. Clotet, F. Illas and J. Rubio; J. Chem. Phys. (1994), 100, pp.  1988.
• The optical gap of alkaline-earth oxides A Cluster model study based on local excitations; A. Lorda, F. Illas, J. Rubio and J.B. Torrance,; Anales de Física , Nẃ extraordinario correspondiente al , I South European Conference on Atomic and Molecular Physics (1994), 90, pp.  161.
• Valence bond reading of ab initio molecular orbital cluster model wavefunctions The nature of the chemical bond in corundum; A. Clotet, J.M. Ricart, C. Sousa and F. Illas; J. Elect. Spec. & Rel. Phen. (1994), 69, pp.  65.
• Ab initio valence-bond cluster model for ionic solids Alkaline-earth oxides; A. Lorda, F. Illas, J. Rubio and J.B. Torrance; Phys. Rev. B (1993), 47, pp.  6207.
• Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces; F. Illas, L. Roset, J.M. Ricart and J. Rubio; J. Comput. Chem. (1993), 14, pp.  1534.
• Bonding of atomic oxygen to Cu(100) and Ag(100) surfaces A theoretical comparative study; J. Torras, J.M. Ricart, F. Illas and J. Rubio; Surf. Sci. (1993), 297, pp.  57.
• Can corundum be described as an ionic oxide?; C. Sousa, F. Illas and G. Pacchioni; J. Chem. Phys. (1993), 99, pp.  6818.
• Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study; Sousa, C.; Minerva, T.; Pacchioni, G.; Bagus, P.S.; Parmigiani, F.; J. Elect. Spec. & Rel. Phen. (1993), 63, pp.  189-205.
• Evidence for two different ways of bonding of Al to Si(111); F. Illas, J.M. Ricart, J. Casanovas and J. Rubio; Phys. Rev. B (1993), 47, pp.  2417.
• Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems; C. Sousa, J. Casanovas, J. Rubio and F. Illas; J. Comput. Chem. (1993), 14, pp.  680.
• Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wavefunctions; G. Pacchioni, C. Sousa, F. Illas, F. Parmigiani and P.S. Bagus; Phys. Rev. B (1993), 48, pp.  11573.
• Quantum Chemical Study of the bond activation for NO adsorbed on a Cu surface; M. Fernández-Garcia, J.C. Conesa and F. Illas; Solid State Ionics (1993), 63-65, pp.  777.
• The bonding mechanism of NO to Cu(111) An ab initio molecular orbital cluster model study; M. Fernández-García, J.C. Conesa and F. Illas; Surf. Sci. (1993), 280, pp.  441.
• The cluster model configuration interaction approach to the study of chemisorption on metal and semiconductor surfaces; F. Illas, J.Rubio and J.M. Ricart; J. Mol. Struct. (THEOCHEM) (1993), 287, pp.  167.
• The ionicity of halogens chemisorbed on mercury revisited; J. Rubio, J.M. Ricart, J. Casanovas, M. Blanco and F. Illas; J. Electroanal. Chem. (1993), 359, pp.  105.
• The nature of the chemical bond in simple oxides A Theoretical journey from the ionic model to the ab initio configuration interaction approach; F. Illas, A. Lorda, J. Rubio, J.B. Torrance and P.S. Bagus; J. Chem. Phys. (1993), 99, pp.  389.
• The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions; A. Clotet, J.M. Ricart, J. Rubio and F. Illas; Chem. Phys. (1993), 177, pp.  61.
• Topological analysis of charge density in ionic solids; C. Sousa, F. Illas, C. Bo and J.M. Poblet; Chem. Phys. Lett. (1993), 215, pp.  97.
• Towards an ab initio description of magnetism in ionic solids; F. Illas, J. Casanovas, M.A.García-Bach, R. Caballol and O.Castell; Phys. Rev. Lett. (1993), 71, pp.  3549.
• A numerical test on the size-consistency of some multireference configuration interaction approaches; J. Rubio, A. Povill, F. Illas and J.P. Malrieu; Chem. Phys. Lett. (1992), 200, pp.  559.
• Chemical shifts of the core-level binding energies for the alkaline-earth oxides; Bagus, P.S.; Pacchioni, G.; Sousa, C.; Minerva, T.; Parmigiani, F.; Chem. Phys. Lett. (1992), 196(6), pp.  641-646.
• Decomposition of the chemisorption bondconstrained variations Order of the variations and construction of the variational spaces; P.S. Bagus and F. Illas; J. Chem. Phys. (1992), 96(12), pp.  8962.
• Quasi-classical trajectory study of the dynamics of the reaction O (3P) + CS2 (X 1Sg+) -> CS (X 1S+) + SO (X 3S-) using two model potential energy surfaces; A. Aguilar, M. González, F. Illas, J. Rubio and R. Sayós; Chem. Phys. (1992), 161, pp.  99.
• Reliability of atomic natural orbital basis set in calculations involving pseudopotentials; C. Sousa, J. Rubio and F. Illas; J. Comput. Chem. (1992), 13, pp.  148.
• Studies of the Cu-O bond in cupric oxideX-Ray photoelectron spectroscopy and ab-initio electronic structure models; F. Parmigiani, G. Pacchioni, F. Illas and P.S. Bagus; J. Elect. Spec. & Rel. Phen. (1992), 59, pp.  255.
• The nature of the bonding of atomic Al to Si(111) Is there a specific site-bond relationship?; F. Illas, J.M. Ricart, J. Casanovas and J. Rubio; Surf. Sci. (1992), 275, pp.  459.